2-[4-(1-aminocyclohexanecarbonyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone;dihydrochloride

C18H34Cl2N4O2 — CID 119844150

IUPAC2-[4-(1-aminocyclohexanecarbonyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone;dihydrochloride
SMILESCl.Cl.NC1(C(=O)N2CCCN(CC(=O)N3CCCC3)CC2)CCCCC1
InChIInChI=1S/C18H32N4O2.2ClH/c19-18(7-2-1-3-8-18)17(24)22-12-6-9-20(13-14-22)15-16(23)21-10-4-5-11-21;;/h1-15,19H2;2*1H
InChIKeyMYLAZPWNNTTXAA-UHFFFAOYSA-N
MW409.40 g/mol
LogP1.65
Rot. Bonds3

About 2-[4-(1-aminocyclohexanecarbonyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone;dihydrochloride

2-[4-(1-aminocyclohexanecarbonyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone;dihydrochloride (PubChem CID 119844150) has the molecular formula C18H34Cl2N4O2 and a molecular weight of 409.40 g/mol. Its IUPAC name is 2-[4-(1-aminocyclohexanecarbonyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone;dihydrochloride.

Molecular Properties

Compound Name2-[4-(1-aminocyclohexanecarbonyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone;dihydrochloride
PubChem CID119844150
Molecular FormulaC18H34Cl2N4O2
Molecular Weight409.40 g/mol
Exact Mass408.21
IUPAC Name2-[4-(1-aminocyclohexanecarbonyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone;dihydrochloride
SMILESCl.Cl.NC1(C(=O)N2CCCN(CC(=O)N3CCCC3)CC2)CCCCC1
InChIInChI=1S/C18H32N4O2.2ClH/c19-18(7-2-1-3-8-18)17(24)22-12-6-9-20(13-14-22)15-16(23)21-10-4-5-11-21;;/h1-15,19H2;2*1H
InChIKeyMYLAZPWNNTTXAA-UHFFFAOYSA-N
XLogP1.65
TPSA69.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.40
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[4-(1-aminocyclohexanecarbonyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone;dihydrochloride with MolForge

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Related Compounds

2-[4-(1-aminocyclohexanecarbonyl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone;dihydrochloride
CID 119833997
(1-aminocyclopentyl)-(azepan-1-yl)methanone
CID 60867017
2-(azetidin-1-yl)-1-pyrrolidin-1-ylethanone
CID 130618835
1-(azetidin-1-yl)-2-pyrrolidin-1-ylethanone
CID 91265703
2-[4-(1-aminocyclopentanecarbonyl)piperazin-1-yl]-N-methylacetamide
CID 60936918
1-[4-[(1-hydroxycyclohexyl)methyl]piperazin-1-yl]-2-pyrrolidin-1-ylethanone
CID 110932660
oxalic acid;2-piperidin-1-yl-1-[4-(2-piperidin-1-ylacetyl)piperazin-1-yl]ethanone
CID 171669466
1-[4-(1-aminocyclopropanecarbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 65465983
2-[4-(1-aminocyclohexanecarbonyl)piperazin-1-yl]-N-(2-chlorophenyl)acetamide;dihydrochloride
CID 119833693
(1-aminocyclohexyl)-[3-(azepan-1-ylmethyl)piperidin-1-yl]methanone;dihydrochloride
CID 119875759
2-(4-acetylpiperazin-1-yl)-1-pyrrolidin-1-ylethanone
CID 14226088
2-(4-aminopiperazin-1-yl)-1-pyrrolidin-1-ylethanone
CID 71131603

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-aminocyclohexanecarbonyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone;dihydrochloride?
The IUPAC name of 2-[4-(1-aminocyclohexanecarbonyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone;dihydrochloride (CID 119844150) is 2-[4-(1-aminocyclohexanecarbonyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone;dihydrochloride.
What is the SMILES notation for 2-[4-(1-aminocyclohexanecarbonyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone;dihydrochloride?
The canonical SMILES for 2-[4-(1-aminocyclohexanecarbonyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone;dihydrochloride is Cl.Cl.NC1(C(=O)N2CCCN(CC(=O)N3CCCC3)CC2)CCCCC1.
What is the InChIKey of 2-[4-(1-aminocyclohexanecarbonyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone;dihydrochloride?
The InChIKey is MYLAZPWNNTTXAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4O2.2ClH/c19-18(7-2-1-3-8-18)17(24)22-12-6-9-20(13-14-22)15-16(23)21-10-4-5-11-21;;/h1-15,19H2;2*1H.
What are the key properties of 2-[4-(1-aminocyclohexanecarbonyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone;dihydrochloride?
2-[4-(1-aminocyclohexanecarbonyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone;dihydrochloride has a molecular weight of 409.40 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-aminocyclohexanecarbonyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone;dihydrochloride is sourced from PubChem (CID 119844150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).